xtb 6.7.1 edcfbbe 2025-09-04 2026-02-09T16:58:53.519 GFN2-xTB 5 1 1079.5190000000023 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H0-scaling (s, p, d) 1.850000 2.230000 2.230000 zeta-weighting 0.500000 s8 2.700000 a1 0.520000 a2 5.000000 s9 5.000000 kExp 1.500000 1.000000 rExp 1.000000 alpha 2.000000 third order shell-resolved anisotropic true a3 3.000000 a5 4.000000 cn-shift 1.200000 cn-exp 4.000000 max-rad 5.000000 program call xtb xtbopt.xyz --ohess --charge +5 --uhf 1 coordinate file xtbopt.xyz omp threads 1 -252.515496337504 0.100350834347 2.638069521111 -255.405429511670 1.490013632710 -0.122080661521 0.059729942942 -0.212121799911 2.889933174166 0.000000000000 5.000000000000 converged 2026-02-09T17:04:27.786 334.266 334.236 17 17 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 1 7 7 1 7 1 7 1 7 7 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1079.5190000000023 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